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內(nèi)容簡介

　　本書針對于納米光子學(xué)和光譜學(xué)中的計算模擬問題進行原理和應(yīng)用上的介紹。主要分為原理和程序應(yīng)用兩部分。從計算原理上來說，還可以分為量子力學(xué)計算和經(jīng)典力學(xué)模擬。主要是采用量子力學(xué)和量子化學(xué)框架中的性原理技術(shù)對于分子體系和固體體系及其表面的光譜學(xué)模擬及其分析；以及使用經(jīng)典電磁場理論對于材料的光學(xué)性質(zhì)和現(xiàn)象進行有限元計算。其中包括亞波長光學(xué)以及表面等離激元的分析和應(yīng)用。本書在介紹原理，理論以及物理公式的同時，還會列出計算模擬的具體方法，比如程序輸入文件，模型的構(gòu)建方法以及后續(xù)分析繪圖方法。

作者簡介

　　北京科技大學(xué)數(shù)理學(xué)院教授，博士生導(dǎo)師。先后就職于瑞典隆德大學(xué)，中國科學(xué)院物理研究所。截至目前，已在Light： Science & Applications、Advance Materials、Small 等期刊上發(fā)表高水平論文150余篇，包含8篇ESI高被引論文，論文已被引用5600余次，單篇引用230次，H因子40。主持國家自然科學(xué)基金重大研究計劃2項；國家自然科學(xué)基金面上項目2項；科技部重大研究計劃1項。

圖書目錄

CONTENTS
Chapter 1 Introduction 1
Chapter 2 Theoretical Basis of Computational Simulation 7
2.1 Semi-empirical method 7
2.1.1 Introduction of semi-empirical method 7
2.1.2 The accuracy and applicable scale of the semi-empirical
method 10
2.1.3 Mainstream software 11
2.2 Hartree-Fock method 16
2.3 Density functional theory 19
2.3.1 Difficulties in calculation of actual materials 19
2.3.2 Hohenberg-Kohn theorem 20
2.3.3 Exchange correlation functional 22
2.3.4 Selection of functional 24
2.3.5 How to change the functional 30
2.4 Basis sets 33
2.4.1 Selection of basis sets 33
2.4.2 Application of mixed basis set, custom basis set and pseudopotential basis
set in Gaussian 48
2.4.3 Diffuse functions 61
Chapter 3 Calculation and Analysis of Electron Transition Spectra 69
3.1 Calculation method of excited states 69
3.1.1 Introduction 69
3.1.2 TDDFT 71
3.1.3 Other calculation methods excited states 77
3.1.4 Appendix: list of HF components of different DFT functionals 82
3.2 Analysis method of excited states 84
3.2.1 Hole-electron analysis 84
3.2.2 Quantitative description 86
3.2.3 Exciton binding energy 88
3.2.4 Ghost-Hunter index 89
Chapter 4 Vibration Spectrum Calculation and Analysis 91
4.1 IR spectra 91
4.2 Raman spectra 98
4.3 Calculation of vibration-resolved electronic spectra 100
4.3.1 Principles 100
4.3.2 Calculation methods 103
4.3.3 Additional parameters 107
4.4 Vibration mode 108
Chapter 5 Calculation of Nonlinear Optical Properties 112
5.1 Two-photon absorption 112
5.1.1 Calculation method of TPA cross-section 115
5.1.2 Application of TPA calculation 118
5.2 Second order Harmonic wave generate 120
5.2.1 Sum-of-states 120
5.2.2 Calculation of SHG 124
Chapter 6 Calculation and Analysis of Molecular Chiral Spectra 127
6.1 Chirality 127
6.2 Chiral spectroscopy 131
6.2.1 Electron circular dichroism 131
6.2.2 Raman optical activity 135
Chapter 7 First Principles Calculation of Optical Properties of Solids 138
7.1 Optical properties of solids 138
7.2 Light absorption of inorganic solids 139
7.3 Optical properties of semiconductor 140
7.3.1 Intrinsic semiconductor light absorption 140
7.3.2 Extrinsic semiconductor light absorption 141
7.4 Calculation of solid optical properties in common software 142
7.5 Application of solid optical properties in surface plasmon 146
Chapter 8 Application of Electronic Structure Method in Optical Calculation and
Analysis 149
8.1 Energy band theory 149
8.1.1 Fundamental assumption 151
8.1.2 Conduction band 151
8.1.3 Valence and forbidden band 152
8.2 Density of states 153
8.3 Effective mass 155
8.4 Application of electronic structure method 157
Bibliography 164